氯化铁卟啉和氯化四苯基铁卟啉的密度泛函量子化学计算研究

用密度泛函B3LYP／STO-3G^＊和B3LYP／6-311＋（2d，2p）量子化学计算方法对两个铁卟啉分子FePCl和Fe（TPP）Cl进行了几何结构优化和单点计算研究，根据计算结果对这两个铁卟啉分子的结构、电荷密度和自旋密度分布做了详细分析，数据表明有部分自旋密度由Fe原子向卟啉环转移，同时有部分电子由卟啉环向Fe原子迁移。对它们的分子轨道结构也做了详细的讨论，根据计算的相关数据和分子轨道特征分析了铁卟啉活性中心的性质并讨论了其催化活化分子O2的机理，为氯化铁卟啉活化氧催化相关有机分子氧化反应机理研究提供了理论基础。

DFT computational study of iron porphyrin chloride and iron tetraphenylporphyrin chloride

Iron Porphyrin Chloride FePCl and Iron Tetraphenylporphyrin Chloride Fe(TPP)Cl are calculated using the Density Functional Theory (DFT) B3LYP with STO-3G* and 6-311G + (2d,2p) sets.Mulliken atomic charges and Mulliken atomic spin densities in the molecules have been analyzed combining with the structures of 6 highest occupied molecular orbitals.The data of atomic charges and spin densities shows that partial spin is transferred from the Fe atom to the porphyrin ring and some electron with spin opposite to unpaired electron on Fe atom is transferred from the porphyrin ring to the Fe atom.The catalysis mechanism of molecular oxygen activation on the porphyrin surface is also simply discussed.